(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 835552
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)9-20(23)22-8-7-21(18-12-26(24,25)13-19(18)22)11-17-6-5-15(3)16(4)10-17/h5-6,10,14,18-19H,7-9,11-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: OKPMHCUCUBPHPR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-dimethylbenzyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0535536
• LogD (pH = 7.4): 2.2248282
• Log P: 2.2275138
• 摩尔折射率: 103.7231 cm^3
• 极化性: 41.40563 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4